6,7-dimethoxy-2-methyl-N-[1-[3-(4-methylsulfonylphenyl)phenyl]ethyl]quinazolin-4-amine

C26H27N3O4S — CID 135336379

IUPAC6,7-dimethoxy-2-methyl-N-[1-[3-(4-methylsulfonylphenyl)phenyl]ethyl]quinazolin-4-amine
SMILESCOc1cc2nc(C)nc(NC(C)c3cccc(-c4ccc(S(C)(=O)=O)cc4)c3)c2cc1OC
InChIInChI=1S/C26H27N3O4S/c1-16(19-7-6-8-20(13-19)18-9-11-21(12-10-18)34(5,30)31)27-26-22-14-24(32-3)25(33-4)15-23(22)28-17(2)29-26/h6-16H,1-5H3,(H,27,28,29)
InChIKeyWSDCPBSMWZAKHB-UHFFFAOYSA-N
MW477.59 g/mol
LogP5.20
Rot. Bonds7

About 6,7-dimethoxy-2-methyl-N-[1-[3-(4-methylsulfonylphenyl)phenyl]ethyl]quinazolin-4-amine

6,7-dimethoxy-2-methyl-N-[1-[3-(4-methylsulfonylphenyl)phenyl]ethyl]quinazolin-4-amine (PubChem CID 135336379) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 6,7-dimethoxy-2-methyl-N-[1-[3-(4-methylsulfonylphenyl)phenyl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name6,7-dimethoxy-2-methyl-N-[1-[3-(4-methylsulfonylphenyl)phenyl]ethyl]quinazolin-4-amine
PubChem CID135336379
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name6,7-dimethoxy-2-methyl-N-[1-[3-(4-methylsulfonylphenyl)phenyl]ethyl]quinazolin-4-amine
SMILESCOc1cc2nc(C)nc(NC(C)c3cccc(-c4ccc(S(C)(=O)=O)cc4)c3)c2cc1OC
InChIInChI=1S/C26H27N3O4S/c1-16(19-7-6-8-20(13-19)18-9-11-21(12-10-18)34(5,30)31)27-26-22-14-24(32-3)25(33-4)15-23(22)28-17(2)29-26/h6-16H,1-5H3,(H,27,28,29)
InChIKeyWSDCPBSMWZAKHB-UHFFFAOYSA-N
XLogP5.20
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6,7-dimethoxy-2-methyl-N-[1-[3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]quinazolin-4-amine
CID 135336591
7-methoxy-2-methyl-6-(2-methylsulfonylethoxy)-N-[(1R)-1-[3-(2H-pyrrol-4-yl)phenyl]ethyl]quinazolin-4-amine
CID 167545032
[5-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]thiophen-2-yl]methanol
CID 146197308
N-[(1R)-1-[3-[2-(aminomethyl)-4-fluorophenyl]phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 135336581
7-methoxy-2-methyl-4-[[(1R)-1-[3-(1H-pyrazol-4-yl)phenyl]ethyl]amino]quinazolin-6-ol
CID 135336440
N-[1-(4-bromophenyl)ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 135336419
N-[(1R)-1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 171051525
6,7-dimethoxy-2-methyl-N-[(1S)-1-[5-(5-methylsulfonyl-3-pyridinyl)thiophen-2-yl]ethyl]quinazolin-4-amine
CID 164824047
6,7-dimethoxy-2-methyl-N-[(1S)-1-(5-phenylthiophen-2-yl)ethyl]quinazolin-4-amine
CID 164824073
6,7-dimethoxy-2-methyl-N-[(1R)-1-[3-[(E)-3-phenylprop-1-enyl]phenyl]ethyl]quinazolin-4-amine
CID 135336738
6,7-dimethoxy-2-methyl-N-propan-2-ylquinazolin-4-amine
CID 177115997
2-chloro-6,7-dimethoxy-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine
CID 169132994

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-methyl-N-[1-[3-(4-methylsulfonylphenyl)phenyl]ethyl]quinazolin-4-amine?
The IUPAC name of 6,7-dimethoxy-2-methyl-N-[1-[3-(4-methylsulfonylphenyl)phenyl]ethyl]quinazolin-4-amine (CID 135336379) is 6,7-dimethoxy-2-methyl-N-[1-[3-(4-methylsulfonylphenyl)phenyl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 6,7-dimethoxy-2-methyl-N-[1-[3-(4-methylsulfonylphenyl)phenyl]ethyl]quinazolin-4-amine?
The canonical SMILES for 6,7-dimethoxy-2-methyl-N-[1-[3-(4-methylsulfonylphenyl)phenyl]ethyl]quinazolin-4-amine is COc1cc2nc(C)nc(NC(C)c3cccc(-c4ccc(S(C)(=O)=O)cc4)c3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-methyl-N-[1-[3-(4-methylsulfonylphenyl)phenyl]ethyl]quinazolin-4-amine?
The InChIKey is WSDCPBSMWZAKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-16(19-7-6-8-20(13-19)18-9-11-21(12-10-18)34(5,30)31)27-26-22-14-24(32-3)25(33-4)15-23(22)28-17(2)29-26/h6-16H,1-5H3,(H,27,28,29).
What are the key properties of 6,7-dimethoxy-2-methyl-N-[1-[3-(4-methylsulfonylphenyl)phenyl]ethyl]quinazolin-4-amine?
6,7-dimethoxy-2-methyl-N-[1-[3-(4-methylsulfonylphenyl)phenyl]ethyl]quinazolin-4-amine has a molecular weight of 477.59 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-methyl-N-[1-[3-(4-methylsulfonylphenyl)phenyl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 135336379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).